CID 101093581

Labadoside

Structural Information

Molecular Formula
C38H42O16
SMILES
CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C
InChI
InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKey
IPWCRHGLKMYWOK-MRAPYLISSA-N
Compound name
1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.2473 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.25458 261.7
[M+Na]+ 777.23652 268.3
[M-H]- 753.24002 261.4
[M+NH4]+ 772.28112 265.0
[M+K]+ 793.21046 259.9
[M+H-H2O]+ 737.24456 252.8
[M+HCOO]- 799.24550 266.3
[M+CH3COO]- 813.26115 269.7
[M+Na-2H]- 775.22197 287.2
[M]+ 754.24675 281.0
[M]- 754.24785 281.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.